USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 145 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 HIS : no HE2:sc= -0.359 K(o=-0.36,f=-2.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= 0.84 K(o=0.84,f=-2.5!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0.296 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00442 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 27 ASN : amide:sc= 0.65 K(o=0.65,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 7 -12.650 -3.286 -12.400 1.00 0.00 N ATOM 82 CA VAL A 7 -12.914 -4.519 -11.638 1.00 0.00 C ATOM 83 C VAL A 7 -13.790 -5.501 -12.435 1.00 0.00 C ATOM 84 O VAL A 7 -14.985 -5.307 -12.671 1.00 0.00 O ATOM 85 CB VAL A 7 -13.438 -4.206 -10.227 1.00 0.00 C ATOM 86 CG1 VAL A 7 -14.513 -3.104 -10.148 1.00 0.00 C ATOM 87 CG2 VAL A 7 -13.837 -5.469 -9.485 1.00 0.00 C ATOM 0 HA VAL A 7 -11.968 -5.039 -11.486 1.00 0.00 H new ATOM 0 HB VAL A 7 -12.587 -3.765 -9.708 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -14.813 -2.962 -9.110 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -14.107 -2.171 -10.539 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -15.380 -3.398 -10.739 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -14.202 -5.208 -8.492 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -14.624 -5.982 -10.038 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.972 -6.125 -9.392 1.00 0.00 H new ATOM 97 N HIS A 8 -13.148 -6.550 -12.961 1.00 0.00 N ATOM 98 CA HIS A 8 -13.633 -7.493 -13.984 1.00 0.00 C ATOM 99 C HIS A 8 -13.426 -8.958 -13.528 1.00 0.00 C ATOM 100 O HIS A 8 -12.772 -9.775 -14.182 1.00 0.00 O ATOM 101 CB HIS A 8 -12.938 -7.175 -15.328 1.00 0.00 C ATOM 102 CG HIS A 8 -12.943 -5.721 -15.763 1.00 0.00 C ATOM 103 ND1 HIS A 8 -13.853 -4.743 -15.394 1.00 0.00 N ATOM 104 CD2 HIS A 8 -12.027 -5.135 -16.592 1.00 0.00 C ATOM 105 CE1 HIS A 8 -13.490 -3.585 -15.992 1.00 0.00 C ATOM 106 NE2 HIS A 8 -12.383 -3.805 -16.729 1.00 0.00 N ATOM 0 H HIS A 8 -12.201 -6.783 -12.661 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.707 -7.375 -14.125 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -11.902 -7.509 -15.264 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -13.416 -7.767 -16.108 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -14.656 -4.873 -14.779 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -11.181 -5.621 -17.055 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -14.003 -2.640 -15.895 1.00 0.00 H new ATOM 113 N CYS A 9 -13.943 -9.276 -12.327 1.00 0.00 N ATOM 114 CA CYS A 9 -13.683 -10.489 -11.536 1.00 0.00 C ATOM 115 C CYS A 9 -14.007 -11.792 -12.291 1.00 0.00 C ATOM 116 O CYS A 9 -15.161 -12.101 -12.556 1.00 0.00 O ATOM 117 CB CYS A 9 -14.436 -10.384 -10.188 1.00 0.00 C ATOM 118 SG CYS A 9 -13.797 -11.449 -8.857 1.00 0.00 S ATOM 0 H CYS A 9 -14.596 -8.651 -11.854 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.612 -10.546 -11.344 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -14.401 -9.348 -9.851 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -15.485 -10.630 -10.356 1.00 0.00 H new ATOM 121 N GLY A 10 -12.972 -12.549 -12.638 1.00 0.00 N ATOM 122 CA GLY A 10 -13.077 -13.845 -13.330 1.00 0.00 C ATOM 123 C GLY A 10 -11.799 -14.340 -14.016 1.00 0.00 C ATOM 124 O GLY A 10 -11.628 -15.562 -14.174 1.00 0.00 O ATOM 0 H GLY A 10 -12.008 -12.278 -12.444 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -13.393 -14.597 -12.607 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.865 -13.772 -14.080 1.00 0.00 H new ATOM 128 N LYS A 11 -10.878 -13.431 -14.379 1.00 0.00 N ATOM 129 CA LYS A 11 -9.564 -13.750 -14.984 1.00 0.00 C ATOM 130 C LYS A 11 -8.704 -14.602 -14.051 1.00 0.00 C ATOM 131 O LYS A 11 -8.313 -15.712 -14.422 1.00 0.00 O ATOM 132 CB LYS A 11 -8.864 -12.456 -15.448 1.00 0.00 C ATOM 133 CG LYS A 11 -7.566 -12.778 -16.210 1.00 0.00 C ATOM 134 CD LYS A 11 -6.954 -11.511 -16.832 1.00 0.00 C ATOM 135 CE LYS A 11 -5.711 -11.889 -17.649 1.00 0.00 C ATOM 136 NZ LYS A 11 -5.084 -10.681 -18.244 1.00 0.00 N ATOM 0 H LYS A 11 -11.026 -12.429 -14.259 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.724 -14.363 -15.871 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.535 -11.884 -16.089 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.638 -11.830 -14.585 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.847 -13.236 -15.531 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.773 -13.507 -16.994 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.686 -11.017 -17.471 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.685 -10.802 -16.049 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.991 -12.400 -17.009 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.988 -12.587 -18.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.245 -10.959 -18.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.766 -10.209 -18.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.801 -10.028 -17.486 1.00 0.00 H new ATOM 142 N HIS A 12 -8.407 -14.070 -12.860 1.00 0.00 N ATOM 143 CA HIS A 12 -7.754 -14.746 -11.722 1.00 0.00 C ATOM 144 C HIS A 12 -8.455 -14.387 -10.398 1.00 0.00 C ATOM 145 O HIS A 12 -8.915 -15.274 -9.683 1.00 0.00 O ATOM 146 CB HIS A 12 -6.254 -14.368 -11.667 1.00 0.00 C ATOM 147 CG HIS A 12 -5.312 -15.119 -12.591 1.00 0.00 C ATOM 148 ND1 HIS A 12 -5.651 -16.009 -13.590 1.00 0.00 N ATOM 149 CD2 HIS A 12 -3.943 -15.042 -12.538 1.00 0.00 C ATOM 150 CE1 HIS A 12 -4.508 -16.448 -14.152 1.00 0.00 C ATOM 151 NE2 HIS A 12 -3.456 -15.888 -13.522 1.00 0.00 N ATOM 0 H HIS A 12 -8.628 -13.097 -12.647 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.836 -15.823 -11.865 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -6.166 -13.304 -11.888 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.908 -14.511 -10.643 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -6.597 -16.285 -13.855 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.358 -14.438 -11.860 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.444 -17.141 -14.978 1.00 0.00 H new ATOM 158 N SER A 13 -8.579 -13.087 -10.123 1.00 0.00 N ATOM 159 CA SER A 13 -9.232 -12.473 -8.961 1.00 0.00 C ATOM 160 C SER A 13 -10.064 -11.247 -9.376 1.00 0.00 C ATOM 161 O SER A 13 -10.138 -10.913 -10.565 1.00 0.00 O ATOM 162 CB SER A 13 -8.169 -12.064 -7.915 1.00 0.00 C ATOM 163 OG SER A 13 -7.402 -13.192 -7.502 1.00 0.00 O ATOM 0 H SER A 13 -8.197 -12.381 -10.753 1.00 0.00 H new ATOM 0 HA SER A 13 -9.907 -13.207 -8.521 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.510 -11.306 -8.338 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.658 -11.615 -7.050 1.00 0.00 H new ATOM 0 HG SER A 13 -6.735 -12.910 -6.842 1.00 0.00 H new ATOM 167 N CYS A 14 -10.723 -10.590 -8.411 1.00 0.00 N ATOM 168 CA CYS A 14 -11.457 -9.341 -8.631 1.00 0.00 C ATOM 169 C CYS A 14 -10.500 -8.183 -8.962 1.00 0.00 C ATOM 170 O CYS A 14 -9.848 -7.618 -8.082 1.00 0.00 O ATOM 171 CB CYS A 14 -12.382 -9.057 -7.431 1.00 0.00 C ATOM 172 SG CYS A 14 -13.772 -10.229 -7.213 1.00 0.00 S ATOM 0 H CYS A 14 -10.760 -10.917 -7.445 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.098 -9.445 -9.506 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -11.781 -9.061 -6.522 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -12.790 -8.052 -7.539 1.00 0.00 H new ATOM 175 N THR A 15 -10.418 -7.872 -10.256 1.00 0.00 N ATOM 176 CA THR A 15 -9.321 -7.134 -10.928 1.00 0.00 C ATOM 177 C THR A 15 -8.931 -5.821 -10.268 1.00 0.00 C ATOM 178 O THR A 15 -7.745 -5.518 -10.167 1.00 0.00 O ATOM 179 CB THR A 15 -9.685 -6.886 -12.397 1.00 0.00 C ATOM 180 OG1 THR A 15 -10.463 -7.964 -12.914 1.00 0.00 O ATOM 181 CG2 THR A 15 -8.495 -6.680 -13.316 1.00 0.00 C ATOM 0 H THR A 15 -11.153 -8.139 -10.911 1.00 0.00 H new ATOM 0 HA THR A 15 -8.444 -7.776 -10.842 1.00 0.00 H new ATOM 0 HB THR A 15 -10.252 -5.955 -12.385 1.00 0.00 H new ATOM 0 HG1 THR A 15 -10.294 -8.058 -13.875 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.846 -6.512 -14.334 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.923 -5.815 -12.982 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.860 -7.566 -13.293 1.00 0.00 H new ATOM 189 N VAL A 16 -9.909 -5.085 -9.725 1.00 0.00 N ATOM 190 CA VAL A 16 -9.661 -4.132 -8.628 1.00 0.00 C ATOM 191 C VAL A 16 -10.771 -4.110 -7.555 1.00 0.00 C ATOM 192 O VAL A 16 -11.497 -3.148 -7.376 1.00 0.00 O ATOM 193 CB VAL A 16 -9.133 -2.745 -9.087 1.00 0.00 C ATOM 194 CG1 VAL A 16 -9.983 -2.142 -10.188 1.00 0.00 C ATOM 195 CG2 VAL A 16 -8.973 -1.714 -7.964 1.00 0.00 C ATOM 0 H VAL A 16 -10.883 -5.129 -10.026 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.806 -4.539 -8.089 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.135 -2.967 -9.465 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.574 -1.173 -10.475 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.983 -2.806 -11.052 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.004 -2.013 -9.830 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.600 -0.778 -8.380 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.939 -1.541 -7.489 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.267 -2.089 -7.224 1.00 0.00 H new ATOM 205 N ASP A 17 -10.779 -5.175 -6.748 1.00 0.00 N ATOM 206 CA ASP A 17 -10.805 -5.044 -5.273 1.00 0.00 C ATOM 207 C ASP A 17 -9.379 -4.857 -4.696 1.00 0.00 C ATOM 208 O ASP A 17 -9.149 -5.012 -3.497 1.00 0.00 O ATOM 209 CB ASP A 17 -11.499 -6.305 -4.733 1.00 0.00 C ATOM 210 CG ASP A 17 -11.810 -6.254 -3.228 1.00 0.00 C ATOM 211 OD1 ASP A 17 -12.469 -5.287 -2.779 1.00 0.00 O ATOM 212 OD2 ASP A 17 -11.488 -7.209 -2.498 1.00 0.00 O ATOM 0 H ASP A 17 -10.768 -6.139 -7.082 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.354 -4.154 -4.965 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.429 -6.458 -5.280 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -10.866 -7.169 -4.933 1.00 0.00 H new ATOM 215 N TRP A 18 -8.393 -4.541 -5.558 1.00 0.00 N ATOM 216 CA TRP A 18 -6.964 -4.902 -5.473 1.00 0.00 C ATOM 217 C TRP A 18 -6.131 -4.096 -4.444 1.00 0.00 C ATOM 218 O TRP A 18 -4.903 -4.006 -4.532 1.00 0.00 O ATOM 219 CB TRP A 18 -6.325 -5.030 -6.863 1.00 0.00 C ATOM 220 CG TRP A 18 -5.702 -3.870 -7.595 1.00 0.00 C ATOM 221 CD1 TRP A 18 -4.886 -3.993 -8.664 1.00 0.00 C ATOM 222 CD2 TRP A 18 -5.691 -2.461 -7.262 1.00 0.00 C ATOM 223 NE1 TRP A 18 -4.331 -2.763 -8.976 1.00 0.00 N ATOM 224 CE2 TRP A 18 -4.792 -1.783 -8.128 1.00 0.00 C ATOM 225 CE3 TRP A 18 -6.322 -1.694 -6.271 1.00 0.00 C ATOM 226 CZ2 TRP A 18 -4.496 -0.421 -7.973 1.00 0.00 C ATOM 227 CZ3 TRP A 18 -6.031 -0.354 -6.099 1.00 0.00 C ATOM 228 CH2 TRP A 18 -5.103 0.277 -6.912 1.00 0.00 C ATOM 0 H TRP A 18 -8.588 -3.987 -6.392 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.943 -5.900 -5.035 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -5.550 -5.792 -6.777 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.096 -5.431 -7.521 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.695 -4.913 -9.196 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.668 -2.605 -9.735 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.052 -2.162 -5.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.820 0.079 -8.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.532 0.207 -5.324 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.844 1.310 -6.731 1.00 0.00 H new ATOM 237 N GLY A 19 -6.775 -3.418 -3.478 1.00 0.00 N ATOM 238 CA GLY A 19 -6.093 -2.592 -2.487 1.00 0.00 C ATOM 239 C GLY A 19 -5.186 -3.417 -1.534 1.00 0.00 C ATOM 240 O GLY A 19 -4.286 -2.882 -0.893 1.00 0.00 O ATOM 0 H GLY A 19 -7.789 -3.433 -3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.488 -1.844 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.835 -2.053 -1.898 1.00 0.00 H new ATOM 244 N THR A 20 -5.367 -4.737 -1.528 1.00 0.00 N ATOM 245 CA THR A 20 -4.413 -5.751 -1.017 1.00 0.00 C ATOM 246 C THR A 20 -3.109 -5.809 -1.827 1.00 0.00 C ATOM 247 O THR A 20 -2.042 -5.931 -1.239 1.00 0.00 O ATOM 248 CB THR A 20 -5.047 -7.159 -0.987 1.00 0.00 C ATOM 249 OG1 THR A 20 -5.653 -7.426 -2.245 1.00 0.00 O ATOM 250 CG2 THR A 20 -6.144 -7.272 0.068 1.00 0.00 C ATOM 0 H THR A 20 -6.220 -5.160 -1.894 1.00 0.00 H new ATOM 0 HA THR A 20 -4.169 -5.435 -0.003 1.00 0.00 H new ATOM 0 HB THR A 20 -4.249 -7.865 -0.756 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.055 -8.320 -2.231 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.561 -8.279 0.053 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.724 -7.068 1.053 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.932 -6.550 -0.147 1.00 0.00 H new ATOM 258 N ALA A 21 -3.161 -5.715 -3.157 1.00 0.00 N ATOM 259 CA ALA A 21 -2.025 -5.721 -4.078 1.00 0.00 C ATOM 260 C ALA A 21 -1.145 -4.488 -3.885 1.00 0.00 C ATOM 261 O ALA A 21 0.017 -4.600 -3.503 1.00 0.00 O ATOM 262 CB ALA A 21 -2.538 -5.829 -5.519 1.00 0.00 C ATOM 0 H ALA A 21 -4.051 -5.627 -3.648 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.399 -6.587 -3.863 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.692 -5.834 -6.207 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.105 -6.753 -5.635 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.182 -4.978 -5.741 1.00 0.00 H new ATOM 268 N ILE A 22 -1.691 -3.287 -4.113 1.00 0.00 N ATOM 269 CA ILE A 22 -0.953 -2.022 -3.908 1.00 0.00 C ATOM 270 C ILE A 22 -0.507 -1.847 -2.454 1.00 0.00 C ATOM 271 O ILE A 22 0.635 -1.463 -2.216 1.00 0.00 O ATOM 272 CB ILE A 22 -1.761 -0.782 -4.370 1.00 0.00 C ATOM 273 CG1 ILE A 22 -3.221 -0.777 -3.848 1.00 0.00 C ATOM 274 CG2 ILE A 22 -1.734 -0.696 -5.903 1.00 0.00 C ATOM 275 CD1 ILE A 22 -3.824 0.619 -3.688 1.00 0.00 C ATOM 0 H ILE A 22 -2.648 -3.159 -4.442 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.064 -2.094 -4.534 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.283 0.097 -3.938 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.842 -1.353 -4.534 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.253 -1.287 -2.885 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.302 0.176 -6.229 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.703 -0.605 -6.244 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.178 -1.597 -6.326 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.846 0.534 -3.319 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.229 1.193 -2.978 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.828 1.127 -4.653 1.00 0.00 H new ATOM 285 N GLY A 23 -1.365 -2.185 -1.488 1.00 0.00 N ATOM 286 CA GLY A 23 -1.082 -2.263 -0.057 1.00 0.00 C ATOM 287 C GLY A 23 0.160 -3.104 0.264 1.00 0.00 C ATOM 288 O GLY A 23 1.101 -2.590 0.883 1.00 0.00 O ATOM 0 H GLY A 23 -2.333 -2.426 -1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.943 -1.256 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.945 -2.689 0.456 1.00 0.00 H new ATOM 292 N ASN A 24 0.190 -4.361 -0.184 1.00 0.00 N ATOM 293 CA ASN A 24 1.328 -5.273 -0.051 1.00 0.00 C ATOM 294 C ASN A 24 2.615 -4.731 -0.693 1.00 0.00 C ATOM 295 O ASN A 24 3.645 -4.675 -0.032 1.00 0.00 O ATOM 296 CB ASN A 24 0.937 -6.646 -0.616 1.00 0.00 C ATOM 297 CG ASN A 24 2.086 -7.653 -0.562 1.00 0.00 C ATOM 298 OD1 ASN A 24 2.851 -7.784 -1.503 1.00 0.00 O ATOM 299 ND2 ASN A 24 2.252 -8.352 0.540 1.00 0.00 N ATOM 0 H ASN A 24 -0.603 -4.786 -0.665 1.00 0.00 H new ATOM 0 HA ASN A 24 1.563 -5.371 1.009 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.089 -7.038 -0.054 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.609 -6.530 -1.649 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.027 -9.012 0.614 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.606 -8.234 1.321 1.00 0.00 H new ATOM 304 N ILE A 25 2.564 -4.270 -1.944 1.00 0.00 N ATOM 305 CA ILE A 25 3.722 -3.664 -2.638 1.00 0.00 C ATOM 306 C ILE A 25 4.284 -2.497 -1.812 1.00 0.00 C ATOM 307 O ILE A 25 5.484 -2.468 -1.518 1.00 0.00 O ATOM 308 CB ILE A 25 3.318 -3.261 -4.080 1.00 0.00 C ATOM 309 CG1 ILE A 25 2.988 -4.506 -4.942 1.00 0.00 C ATOM 310 CG2 ILE A 25 4.464 -2.470 -4.751 1.00 0.00 C ATOM 311 CD1 ILE A 25 2.207 -4.201 -6.231 1.00 0.00 C ATOM 0 H ILE A 25 1.719 -4.303 -2.514 1.00 0.00 H new ATOM 0 HA ILE A 25 4.529 -4.391 -2.730 1.00 0.00 H new ATOM 0 HB ILE A 25 2.426 -2.638 -4.012 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.920 -5.006 -5.207 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.410 -5.207 -4.339 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.170 -2.192 -5.763 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.672 -1.570 -4.173 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.360 -3.090 -4.791 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.020 -5.129 -6.771 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.257 -3.730 -5.978 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.790 -3.527 -6.859 1.00 0.00 H new ATOM 321 N GLY A 26 3.426 -1.584 -1.350 1.00 0.00 N ATOM 322 CA GLY A 26 3.798 -0.446 -0.506 1.00 0.00 C ATOM 323 C GLY A 26 4.287 -0.793 0.906 1.00 0.00 C ATOM 324 O GLY A 26 4.908 0.059 1.545 1.00 0.00 O ATOM 0 H GLY A 26 2.428 -1.617 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.581 0.117 -1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.936 0.215 -0.419 1.00 0.00 H new ATOM 328 N ASN A 27 4.062 -2.016 1.412 1.00 0.00 N ATOM 329 CA ASN A 27 4.467 -2.439 2.769 1.00 0.00 C ATOM 330 C ASN A 27 5.594 -3.473 2.791 1.00 0.00 C ATOM 331 O ASN A 27 6.364 -3.499 3.750 1.00 0.00 O ATOM 332 CB ASN A 27 3.211 -2.781 3.603 1.00 0.00 C ATOM 333 CG ASN A 27 2.533 -1.497 4.037 1.00 0.00 C ATOM 334 OD1 ASN A 27 2.713 -1.006 5.143 1.00 0.00 O ATOM 335 ND2 ASN A 27 1.805 -0.877 3.144 1.00 0.00 N ATOM 0 H ASN A 27 3.588 -2.751 0.886 1.00 0.00 H new ATOM 0 HA ASN A 27 4.948 -1.599 3.270 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.523 -3.388 3.014 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.490 -3.372 4.476 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.382 0.024 3.367 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.661 -1.294 2.225 1.00 0.00 H new ATOM 340 N ASN A 28 5.855 -4.148 1.666 1.00 0.00 N ATOM 341 CA ASN A 28 7.199 -4.569 1.271 1.00 0.00 C ATOM 342 C ASN A 28 8.141 -3.350 1.221 1.00 0.00 C ATOM 343 O ASN A 28 9.216 -3.350 1.828 1.00 0.00 O ATOM 344 CB ASN A 28 7.095 -5.314 -0.080 1.00 0.00 C ATOM 345 CG ASN A 28 8.461 -5.749 -0.608 1.00 0.00 C ATOM 346 OD1 ASN A 28 9.102 -6.648 -0.078 1.00 0.00 O ATOM 347 ND2 ASN A 28 8.974 -5.108 -1.624 1.00 0.00 N ATOM 0 H ASN A 28 5.131 -4.419 1.000 1.00 0.00 H new ATOM 0 HA ASN A 28 7.629 -5.254 2.001 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.458 -6.190 0.039 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.614 -4.667 -0.813 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.901 -5.358 -1.969 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.448 -4.358 -2.072 1.00 0.00 H new ATOM 352 N ALA A 29 7.718 -2.261 0.551 1.00 0.00 N ATOM 353 CA ALA A 29 8.433 -1.003 0.595 1.00 0.00 C ATOM 354 C ALA A 29 8.528 -0.421 2.027 1.00 0.00 C ATOM 355 O ALA A 29 9.557 0.149 2.372 1.00 0.00 O ATOM 356 CB ALA A 29 7.828 -0.023 -0.415 1.00 0.00 C ATOM 0 H ALA A 29 6.877 -2.243 -0.026 1.00 0.00 H new ATOM 0 HA ALA A 29 9.467 -1.186 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.371 0.921 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.902 -0.443 -1.418 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.780 0.151 -0.170 1.00 0.00 H new ATOM 362 N ALA A 30 7.549 -0.608 2.923 1.00 0.00 N ATOM 363 CA ALA A 30 7.677 -0.217 4.351 1.00 0.00 C ATOM 364 C ALA A 30 8.553 -1.148 5.222 1.00 0.00 C ATOM 365 O ALA A 30 8.909 -0.762 6.338 1.00 0.00 O ATOM 366 CB ALA A 30 6.286 -0.035 4.970 1.00 0.00 C ATOM 0 H ALA A 30 6.650 -1.030 2.690 1.00 0.00 H new ATOM 0 HA ALA A 30 8.218 0.729 4.344 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.388 0.251 6.017 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.747 0.745 4.431 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.732 -0.972 4.903 1.00 0.00 H new ATOM 372 N ALA A 31 8.980 -2.325 4.749 1.00 0.00 N ATOM 373 CA ALA A 31 10.229 -2.917 5.254 1.00 0.00 C ATOM 374 C ALA A 31 11.448 -2.070 4.809 1.00 0.00 C ATOM 375 O ALA A 31 12.343 -1.765 5.598 1.00 0.00 O ATOM 376 CB ALA A 31 10.326 -4.380 4.801 1.00 0.00 C ATOM 0 H ALA A 31 8.497 -2.875 4.038 1.00 0.00 H new ATOM 0 HA ALA A 31 10.228 -2.912 6.344 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.252 -4.816 5.176 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.476 -4.939 5.193 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.319 -4.425 3.712 1.00 0.00 H new ATOM 382 N ASN A 32 11.470 -1.631 3.534 1.00 0.00 N ATOM 383 CA ASN A 32 12.537 -0.775 2.977 1.00 0.00 C ATOM 384 C ASN A 32 12.572 0.663 3.559 1.00 0.00 C ATOM 385 O ASN A 32 13.642 1.262 3.532 1.00 0.00 O ATOM 386 CB ASN A 32 12.473 -0.815 1.444 1.00 0.00 C ATOM 387 CG ASN A 32 13.791 -0.411 0.803 1.00 0.00 C ATOM 388 OD1 ASN A 32 14.022 0.725 0.433 1.00 0.00 O ATOM 389 ND2 ASN A 32 14.690 -1.353 0.613 1.00 0.00 N ATOM 0 H ASN A 32 10.743 -1.862 2.857 1.00 0.00 H new ATOM 0 HA ASN A 32 13.494 -1.189 3.295 1.00 0.00 H new ATOM 0 HB2 ASN A 32 12.206 -1.821 1.119 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.683 -0.148 1.098 1.00 0.00 H new ATOM 0 HD21 ASN A 32 15.575 -1.129 0.158 1.00 0.00 H new ATOM 0 HD22 ASN A 32 14.502 -2.307 0.921 1.00 0.00 H new ATOM 394 N TRP A 33 11.485 1.175 4.159 1.00 0.00 N ATOM 395 CA TRP A 33 11.416 2.443 4.922 1.00 0.00 C ATOM 396 C TRP A 33 12.639 2.604 5.858 1.00 0.00 C ATOM 397 O TRP A 33 13.252 3.675 5.955 1.00 0.00 O ATOM 398 CB TRP A 33 10.177 2.462 5.852 1.00 0.00 C ATOM 399 CG TRP A 33 8.880 3.047 5.406 1.00 0.00 C ATOM 400 CD1 TRP A 33 7.897 3.435 6.249 1.00 0.00 C ATOM 401 CD2 TRP A 33 8.339 3.217 4.070 1.00 0.00 C ATOM 402 NE1 TRP A 33 6.763 3.781 5.532 1.00 0.00 N ATOM 403 CE2 TRP A 33 6.963 3.594 4.176 1.00 0.00 C ATOM 404 CE3 TRP A 33 8.869 3.011 2.779 1.00 0.00 C ATOM 405 CZ2 TRP A 33 6.136 3.715 3.057 1.00 0.00 C ATOM 406 CZ3 TRP A 33 8.037 3.109 1.657 1.00 0.00 C ATOM 407 CH2 TRP A 33 6.693 3.446 1.797 1.00 0.00 C ATOM 0 H TRP A 33 10.585 0.697 4.127 1.00 0.00 H new ATOM 0 HA TRP A 33 11.376 3.240 4.179 1.00 0.00 H new ATOM 0 HB2 TRP A 33 9.978 1.429 6.137 1.00 0.00 H new ATOM 0 HB3 TRP A 33 10.469 2.992 6.759 1.00 0.00 H new ATOM 0 HD1 TRP A 33 7.983 3.470 7.325 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.898 4.127 5.948 1.00 0.00 H new ATOM 0 HE3 TRP A 33 9.916 2.778 2.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 5.101 4.006 3.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 8.442 2.921 0.673 1.00 0.00 H new ATOM 0 HH2 TRP A 33 6.067 3.501 0.919 1.00 0.00 H new ATOM 416 N ALA A 34 12.892 1.541 6.639 1.00 0.00 N ATOM 417 CA ALA A 34 13.592 1.570 7.937 1.00 0.00 C ATOM 418 C ALA A 34 14.451 0.328 8.244 1.00 0.00 C ATOM 419 O ALA A 34 15.320 0.399 9.113 1.00 0.00 O ATOM 420 CB ALA A 34 12.490 1.709 8.985 1.00 0.00 C ATOM 0 H ALA A 34 12.603 0.599 6.374 1.00 0.00 H new ATOM 0 HA ALA A 34 14.307 2.393 7.931 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.935 1.738 9.980 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.935 2.631 8.809 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.812 0.858 8.915 1.00 0.00 H new